LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt

units           lj
atom_style      atomic
processors      * 1 1

lattice         fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region          box block 0 10 0 10 0 10
create_box      3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  4 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  create_atoms CPU = 0.000 seconds
mass            * 1.0

region          long block 3 6 0 10 0 10
set             region long type 2
Setting atom values ...
  1400 settings made for type

velocity        all create 1.0 87287

pair_style      lj/cut 2.5
pair_coeff      * * 1.0 1.0 2.5
pair_coeff      * 2 1.0 1.0 5.0

neighbor        0.3 bin
neigh_modify    every 2 delay 4 check yes
fix             p all property/atom d_WEIGHT
compute         p all property/atom d_WEIGHT

group           fast type 1
2600 atoms in group fast
group           slow type 2
1400 atoms in group slow
balance         1.0 shift x 10 1.0                 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 2 steps, delay = 4 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
 rebalancing time: 0.001 seconds
  iteration count = 10
  group weights: fast=0.8 slow=2.5
  storing weight in atom property d_WEIGHT
  initial/final maximal load/proc = 2160 1620
  initial/final imbalance factor  = 1.5483871 1.1612903
  x cuts: 0 0.30004883 0.44995117 0.59985352 1
  y cuts: 0 1
  z cuts: 0 1
variable        lastweight atom c_p

fix             0 all balance 50 1.0 shift x 10 1.0                 weight var lastweight weight time 0.5 weight store WEIGHT
variable        maximb equal f_0[1]
variable        iter   equal f_0[2]
variable        prev   equal f_0[3]
variable        final  equal f_0

#fix            3 all print 50 "${iter} ${prev} ${final} ${maximb}"

fix             1 all nve

#dump           id all atom 50 dump.melt
#dump           id all custom 50 dump.lammpstrj id type x y z c_p

#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    2 pad 3

#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    3 pad 3

thermo          50
run             500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.194 | 4.276 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
         0   1             -6.9453205      0             -5.4456955     -5.6812358      4738.2137    
        50   0.48653399    -6.1788509      0             -5.4492324     -1.6017778      4738.2137    
       100   0.53411175    -6.249885       0             -5.4489177     -1.9317606      4738.2137    
       150   0.53646658    -6.2527206      0             -5.4482219     -1.9689568      4738.2137    
       200   0.54551611    -6.2656326      0             -5.4475631     -2.0042104      4738.2137    
       250   0.54677719    -6.2671162      0             -5.4471555     -2.0015995      4738.2137    
       300   0.5477618     -6.2678071      0             -5.4463698     -1.997842       4738.2137    
       350   0.55600296    -6.2801497      0             -5.4463538     -2.0394056      4738.2137    
       400   0.53241503    -6.2453665      0             -5.4469436     -1.878594       4738.2137    
       450   0.5439158     -6.2623         0             -5.4466302     -1.9744161      4738.2137    
       500   0.55526241    -6.2793396      0             -5.4466542     -2.0595015      4738.2137    
Loop time of 1.75963 on 4 procs for 500 steps with 4000 atoms

Performance: 122752.823 tau/day, 284.150 timesteps/s, 1.137 Matom-step/s
98.7% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.68268    | 0.90239    | 1.1178     |  21.1 | 51.28
Neigh   | 0.14555    | 0.31884    | 0.53079    |  30.7 | 18.12
Comm    | 0.1258     | 0.52379    | 0.91801    |  51.5 | 29.77
Output  | 0.00034604 | 0.00041026 | 0.00047658 |   0.0 |  0.02
Modify  | 0.004958   | 0.0071987  | 0.010065   |   2.7 |  0.41
Other   |            | 0.007007   |            |       |  0.40

Nlocal:           1000 ave        1818 max         353 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost:           8752 ave       10126 max        7737 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs:         149308 ave      201250 max       96144 min
Histogram: 2 0 0 0 0 0 0 0 0 2

Total # of neighbors = 597231
Ave neighs/atom = 149.30775
Neighbor list builds = 50
Dangerous builds = 0
run             500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.388 | 4.665 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
       500   0.55526241    -6.2793396      0             -5.4466542     -2.0595015      4738.2137    
       550   0.53879347    -6.2554274      0             -5.4474393     -1.9756834      4738.2137    
       600   0.54275982    -6.2616799      0             -5.4477437     -1.9939993      4738.2137    
       650   0.54526651    -6.265098       0             -5.4474027     -2.0303672      4738.2137    
       700   0.54369381    -6.263201       0             -5.4478642     -1.9921967      4738.2137    
       750   0.54452777    -6.2640839      0             -5.4474964     -1.9658675      4738.2137    
       800   0.55061744    -6.2725556      0             -5.4468359     -2.0100922      4738.2137    
       850   0.55371614    -6.2763992      0             -5.4460326     -2.0065329      4738.2137    
       900   0.54756622    -6.2668303      0             -5.4456863     -1.9796122      4738.2137    
       950   0.54791593    -6.2673161      0             -5.4456477     -1.9598278      4738.2137    
      1000   0.54173198    -6.2586101      0             -5.4462153     -1.9007466      4738.2137    
Loop time of 2.16561 on 4 procs for 500 steps with 4000 atoms

Performance: 99740.900 tau/day, 230.882 timesteps/s, 923.527 katom-step/s
98.6% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.50258    | 0.94516    | 1.4087     |  45.5 | 43.64
Neigh   | 0.11215    | 0.35365    | 0.65108    |  40.8 | 16.33
Comm    | 0.087035   | 0.85049    | 1.5351     |  74.3 | 39.27
Output  | 0.00038778 | 0.00044723 | 0.00047387 |   0.0 |  0.02
Modify  | 0.0047248  | 0.0077357  | 0.011417   |   3.4 |  0.36
Other   |            | 0.008132   |            |       |  0.38

Nlocal:           1000 ave        1913 max         271 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost:        8713.25 ave       10520 max        7313 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Neighs:         150170 ave      225174 max       74461 min
Histogram: 2 0 0 0 0 0 0 0 0 2

Total # of neighbors = 600678
Ave neighs/atom = 150.1695
Neighbor list builds = 53
Dangerous builds = 0

balance         1.0 shift x 10 1.0                 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
 rebalancing time: 0.000 seconds
  iteration count = 10
  group weights: fast=0.8 slow=2.5
  storing weight in atom property d_WEIGHT
  initial/final maximal load/proc = 2263.1 1415
  initial/final imbalance factor  = 1.6222939 1.0143369
  x cuts: 0 0.33693529 0.45444001 0.59634919 1
  y cuts: 0 1
  z cuts: 0 1

fix             0 all balance 50 1.0 shift x 5 1.0                 weight var lastweight weight neigh 0.5 weight store WEIGHT

run             500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.391 | 4.67 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
      1000   0.54173198    -6.2586101      0             -5.4462153     -1.9007466      4738.2137    
      1050   0.54629742    -6.2657526      0             -5.4465113     -1.945821       4738.2137    
      1100   0.55427881    -6.2781733      0             -5.446963      -2.0021027      4738.2137    
      1150   0.54730654    -6.267257       0             -5.4465025     -1.9420678      4738.2137    
      1200   0.5388281     -6.2547963      0             -5.4467562     -1.890178       4738.2137    
      1250   0.54848768    -6.2694237      0             -5.4468979     -1.9636797      4738.2137    
      1300   0.54134321    -6.2590728      0             -5.447261      -1.917027       4738.2137    
      1350   0.53564389    -6.2501521      0             -5.4468871     -1.8642306      4738.2137    
      1400   0.53726925    -6.2518379      0             -5.4461355     -1.8544028      4738.2137    
      1450   0.54525929    -6.2632653      0             -5.4455808     -1.9072158      4738.2137    
      1500   0.5422334     -6.2591056      0             -5.4459588     -1.8866983      4738.2137    
Loop time of 2.13466 on 4 procs for 500 steps with 4000 atoms

Performance: 101187.057 tau/day, 234.229 timesteps/s, 936.917 katom-step/s
98.5% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.51842    | 0.95273    | 1.4498     |  43.3 | 44.63
Neigh   | 0.10961    | 0.34434    | 0.60309    |  39.3 | 16.13
Comm    | 0.12298    | 0.82248    | 1.494      |  71.8 | 38.53
Output  | 0.00035703 | 0.00041491 | 0.00044876 |   0.0 |  0.02
Modify  | 0.0041412  | 0.0071285  | 0.010464   |   3.4 |  0.33
Other   |            | 0.007562   |            |       |  0.35

Nlocal:           1000 ave        1957 max         197 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost:           8729 ave       10470 max        7399 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Neighs:         150494 ave      251670 max       54014 min
Histogram: 2 0 0 0 0 0 0 0 0 2

Total # of neighbors = 601974
Ave neighs/atom = 150.4935
Neighbor list builds = 51
Dangerous builds = 0
run             500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.391 | 4.67 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
      1500   0.5422334     -6.2591056      0             -5.4459588     -1.8866983      4738.2137    
      1550   0.55327047    -6.2750129      0             -5.4453147     -1.9506601      4738.2137    
      1600   0.54419057    -6.2612631      0             -5.4451813     -1.8559469      4738.2137    
      1650   0.5471001     -6.2661978      0             -5.4457528     -1.888283       4738.2137    
      1700   0.53665427    -6.250492       0             -5.4457118     -1.8067906      4738.2137    
      1750   0.54864956    -6.26812        0             -5.4453514     -1.8662931      4738.2137    
      1800   0.54476992    -6.2615116      0             -5.444561      -1.8353034      4738.2137    
      1850   0.54143122    -6.255562       0             -5.4436182     -1.8005828      4738.2137    
      1900   0.539946      -6.2541877      0             -5.4444712     -1.7770616      4738.2137    
      1950   0.54665381    -6.2641025      0             -5.4443268     -1.7946294      4738.2137    
      2000   0.54548936    -6.2623904      0             -5.4443609     -1.8063359      4738.2137    
Loop time of 2.41945 on 4 procs for 500 steps with 4000 atoms

Performance: 89276.563 tau/day, 206.659 timesteps/s, 826.635 katom-step/s
98.2% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.27258    | 0.93844    | 1.5963     |  67.8 | 38.79
Neigh   | 0.066471   | 0.37001    | 0.71699    |  50.0 | 15.29
Comm    | 0.087137   | 1.095      | 2.0664     |  92.0 | 45.26
Output  | 0.00036093 | 0.00042589 | 0.00046706 |   0.0 |  0.02
Modify  | 0.0037164  | 0.0072792  | 0.011595   |   4.2 |  0.30
Other   |            | 0.008293   |            |       |  0.34

Nlocal:           1000 ave        2047 max         120 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost:        8721.75 ave       10454 max        7446 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs:         151641 ave      268854 max       34056 min
Histogram: 2 0 0 0 0 0 0 0 0 2

Total # of neighbors = 606565
Ave neighs/atom = 151.64125
Neighbor list builds = 56
Dangerous builds = 0
Total wall time: 0:00:08
